2-Methyl-4-Chlorophenoxyacetic Acid (Predicted)

Basic Info

FADB-China IDP2651
Molecular Name2-Methyl-4-Chlorophenoxyacetic Acid
Basis for prediction Chlorophenoxyacetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5679
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6919
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESCc1cc(Cl)ccc1OCC(=O)O
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8541
Human Intestinal AbsorptionHIA+0.9853
Caco-2 PermeabilityCaco2+0.6888
P-glycoprotein SubstrateNon-substrate0.6471
P-glycoprotein InhibitorNon-inhibitor0.8543
Non-inhibitor0.9269
Renal Organic Cation TransporterNon-inhibitor0.8836
Distribution
Subcellular localizationMitochondria0.9327
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7716
CYP450 2D6 SubstrateNon-substrate0.8878
CYP450 3A4 SubstrateNon-substrate0.5601
CYP450 1A2 InhibitorNon-inhibitor0.8445
CYP450 2C9 InhibitorNon-inhibitor0.8815
CYP450 2D6 InhibitorNon-inhibitor0.9619
CYP450 2C19 InhibitorNon-inhibitor0.9856
CYP450 3A4 InhibitorNon-inhibitor0.9381
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8092
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9598
Non-inhibitor0.8615
AMES ToxicityNon AMES toxic0.9635
CarcinogensNon-carcinogens0.8161
Fish ToxicityHigh FHMT0.8507
Tetrahymena Pyriformis ToxicityHigh TPT0.9990
Honey Bee ToxicityHigh HBT0.5740
BiodegradationNot ready biodegradable0.7807
Acute Oral ToxicityIII0.8444
Carcinogenicity (Three-class)Non-required0.6938

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2925LogS
Caco-2 Permeability0.9019LogPapp, cm/s
Rat Acute Toxicity2.4890LD50, mol/kg
Fish Toxicity0.7871pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3550pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link